NMPC 1009-Epi-bicyclosesquiphellandrene (91747875)
  -OEChem-12162302183D

 39 40  0     1  0  0  0  0  0999 V2000
    0.9201    0.9915    0.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4304   -0.0643    0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3499    2.1758   -0.4047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0694   -0.2721    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.0853   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.3687   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.7621    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.2937    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -0.5955    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -1.4711    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    3.4937   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -1.6960   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -1.5365   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -1.1151    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -2.8331   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    1.2590    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    0.2419    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.9494   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.2937   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.8605   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    2.6938    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    3.1631   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    1.5451    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.8401   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -2.1818    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.6422    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -0.7114    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -2.3571   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    3.7396    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    4.3205   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    3.4483   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -1.5215   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.8266   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -2.5295   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -2.0286    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -0.9215    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -0.2990    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -2.9951   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -3.6290   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91747875

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
7
3
2
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.15
12 -0.14
15 -0.3
2 0.14
28 0.15
38 0.15
39 0.15
4 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 8 13 14 hydrophobe
6 1 2 3 4 5 6 rings
6 1 4 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0577F62300000001

> <PUBCHEM_MMFF94_ENERGY>
29.7762

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17976824507799899140
10967382 1 18193839464312528808
11578080 2 17344034560047451609
11680986 33 18410852119018548257
116883 192 18338790114101740645
12553582 1 18410856589778842454
12759256 9 18265890452696140699
13140716 1 17905045107578840410
13380536 305 18050298247334794508
14251717 144 18051122898282988055
14790565 3 18049178939966296884
14817 1 15217466933978417143
15042514 8 17831867850011174387
16945 1 18338513174188325738
17990270 104 18408882953458396018
193761 8 18409448081145424169
19591789 44 17471866165282630554
19868273 325 18335702676438809775
20510252 161 17478038364005239736
20645476 183 17030241379698678110
20645477 70 18047178928931920735
20871998 184 18126848196670269119
20871998 22 18410301293551958387
21160774 45 16535946573167526895
21501502 16 18337954476553155890
21524375 3 17252578492091278208
21665056 4 17111290715477953694
2255824 54 18123192565125656399
22802520 49 18197214737498016106
2334 1 18409728435098247194
23388829 49 18269829981367807785
23419403 2 17464770836392153524
23530152 11 17617664701049204612
23557571 272 18269565931653834926
23559900 14 17117473274558998982
23598291 2 17914906563249873927
2748010 2 18339353059396035166
54173680 148 17976825285389680162
6992083 37 18128272090192968633
7364860 26 18266744768920300025
81228 2 18121210987485091528
8809292 202 17906172850048004906

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.62
3.55
0.88
1.47
2.05
0.07
-3.12
-0.43
-1.54
0.65
0.42
-0.24
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.231

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
